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	hartrees
Energy at 0K	-1035.426759
Energy at 298.15K	-1035.429276
HF Energy	-1035.426759
Nuclear repulsion energy	538.145925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1420	1352	69.15
2	A'	1315	1253	234.41
3	A'	1196	1140	181.88
4	A'	1010	962	250.79
5	A'	787	750	41.59
6	A'	666	634	16.74
7	A'	568	541	7.38
8	A'	448	426	0.15
9	A'	371	353	0.02
10	A'	318	302	1.49
11	A'	180	171	1.31
12	A"	1336	1272	307.72
13	A"	1287	1226	96.64
14	A"	610	581	1.16
15	A"	457	436	1.83
16	A"	331	316	0.04
17	A"	218	207	1.89
18	A"	59	56	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.084	-0.637	0.000
C2	-0.624	0.731	0.000
Cl3	1.835	-0.428	0.000
F4	-0.294	-1.304	1.078
F5	-0.294	-1.304	-1.078
F6	-1.930	0.524	0.000
F7	-0.294	1.415	1.078
F8	-0.294	1.415	-1.078

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5399	1.7643	1.3234	1.3234	2.3243	2.3482	2.3482
C2	1.5399		2.7188	2.3271	2.3271	1.3227	1.3187	1.3187
Cl3	1.7643	2.7188		2.5428	2.5428	3.8841	3.0154	3.0154
F4	1.3234	2.3271	2.5428		2.1567	2.6801	2.7195	3.4707
F5	1.3234	2.3271	2.5428	2.1567		2.6801	3.4707	2.7195
F6	2.3243	1.3227	3.8841	2.6801	2.6801		2.1528	2.1528
F7	2.3482	1.3187	3.0154	2.7195	3.4707	2.1528		2.1562
F8	2.3482	1.3187	3.0154	3.4707	2.7195	2.1528	2.1562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.337	C1	C2	F7	110.220
C1	C2	F8	110.220	C2	C1	Cl3	110.557
C2	C1	F4	108.487	C2	C1	F5	108.487
Cl3	C1	F4	110.063	Cl3	C1	F5	110.063
F4	C1	F5	109.139	F6	C2	F7	109.177
F6	C2	F8	109.177	F7	C2	F8	109.680

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	C	0.263
2	C	0.329
3	Cl	-0.114
4	F	-0.098
5	F	-0.098
6	F	-0.102
7	F	-0.090
8	F	-0.090

	x	y	z	Total
	0.110	-0.006	0.000	0.110
CHELPG
AIM
ESP

	x	y	z
x	6.673	-0.046	0.000
y	-0.046	4.963	0.000
z	0.000	0.000	4.881

<r²>	245.843
(<r²>)^1/2	15.679

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)